Information card for entry 2219329

Structure parameters

• Chemical name: (±)-<i>trans</i>-3-Benzoylbicyclo[2.2.2]octane-2-carboxylic acid
• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: O=C([C@H]1[C@@H](C2CCC1CC2)C(=O)O)c1ccccc1.O=C([C@@H]1[C@H](C2CCC1CC2)C(=O)O)c1ccccc1
• Title of publication: (±)-<i>trans</i>-3-Benzoylbicyclo[2.2.2]octane-2-carboxylic acid
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1664
• a: 7.9155 ± 0.0007 Å
• b: 11.1129 ± 0.0009 Å
• c: 14.7559 ± 0.0012 Å
• α: 90°
• β: 93.882 ± 0.003°
• γ: 90°
• Cell volume: 1295.01 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes